#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:24:13 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 230146 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/12/7121233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7121233
loop_
_publ_author_name
'Qin, Qi-Pin'
'Meng, Ting'
'Tan, Ming-Xiong'
'Liu, Yan-Cheng'
'Wang, Shu-Long'
'Zou, Bi-Qun'
'Liang, Hong'
_publ_section_title
;
 Synthesis, characterization and biological evaluation of six highly
 cytotoxic ruthenium(ii) complexes with
 4'-substituted-2,2':6',2''-terpyridine.
;
_journal_issue                   3
_journal_name_full               MedChemComm
_journal_page_first              525
_journal_page_last               533
_journal_paper_doi               10.1039/c7md00532f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety
'2(C27 H23 Cl2 N3 O Ru S), 2(C2 H6 O S), H2 O, 0.5(C O)'
_chemical_formula_sum            'C58.5 H60 Cl4 N6 O5.5 Ru2 S4'
_chemical_formula_weight         1407.31
_chemical_name_systematic        Ru5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-17
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.749(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5669(4)
_cell_length_b                   22.0229(6)
_cell_length_c                   24.9620(7)
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5310
_cell_measurement_theta_min      3.6560
_cell_volume                     6284.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.8408
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00   26.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -      -18.6657   57.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   23.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -       18.7048  -38.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00  -21.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -      -18.6657  -77.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   88.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -       18.7048  178.0000  150.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0177812000
_diffrn_orient_matrix_UB_12      0.0058670000
_diffrn_orient_matrix_UB_13      0.0254434000
_diffrn_orient_matrix_UB_21      -0.0354799000
_diffrn_orient_matrix_UB_22      0.0243468000
_diffrn_orient_matrix_UB_23      -0.0116072000
_diffrn_orient_matrix_UB_31      -0.0476753000
_diffrn_orient_matrix_UB_32      -0.0203086000
_diffrn_orient_matrix_UB_33      -0.0065695000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27591
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block crystals'
_exptl_crystal_F_000             2868
_refine_diff_density_max         2.031
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         12829
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+11.1363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                8753
_reflns_number_total             12829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7md00532f2.cif
_cod_data_source_block           5-ru
_cod_depositor_comments          'Adding full bibliography for 7121233.cif.'
_cod_original_formula_sum        'C58.50 H60 Cl4 N6 O5.50 Ru2 S4'
_cod_database_code               7121233
_chemical_oxdiff_formula         'C1 H1 N1 O1'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.50329(4) 0.55404(2) 0.335230(18) 0.03945(14) Uani 1 1 d .
Ru2 Ru 1.00492(3) 0.35147(2) 0.177110(17) 0.03688(13) Uani 1 1 d .
Cl1 Cl 0.34818(14) 0.53659(8) 0.38989(7) 0.0612(4) Uani 1 1 d .
Cl2 Cl 0.36866(12) 0.60657(7) 0.26697(6) 0.0514(4) Uani 1 1 d .
Cl3 Cl 1.13619(11) 0.29500(6) 0.24366(6) 0.0470(3) Uani 1 1 d .
Cl4 Cl 1.16169(13) 0.37348(8) 0.12538(7) 0.0580(4) Uani 1 1 d .
S1 S 0.62508(14) 0.50276(8) 0.39620(6) 0.0570(4) Uani 1 1 d .
S2 S 0.88328(13) 0.40501(7) 0.11791(6) 0.0498(4) Uani 1 1 d .
S3 S 1.1913(12) 0.3219(6) 0.4428(7) 0.451(7) Uani 1 1 d DU
S4 S 0.3801(11) 0.5526(6) 0.0813(5) 0.401(6) Uani 1 1 d DU
O1 O 0.7402(4) 0.4881(3) 0.3824(2) 0.101(2) Uani 1 1 d .
O2 O 0.7689(4) 0.4202(2) 0.13290(18) 0.0709(14) Uani 1 1 d .
O3 O 0.5621(8) 0.3735(5) 0.0639(4) 0.213(5) Uani 1 1 d .
H3A H 0.6224 0.3871 0.0840 0.319 Uiso 1 1 d R
H3B H 0.5622 0.3854 0.0315 0.319 Uiso 1 1 d R
O4 O 0.365(3) 0.5685(13) 0.0249(8) 0.54(2) Uani 1 1 d DU
O5 O 1.133(3) 0.3493(14) 0.4852(9) 0.61(3) Uani 1 1 d DU
N1 N 0.4867(4) 0.4797(2) 0.28317(18) 0.0418(10) Uani 1 1 d .
N2 N 0.6258(3) 0.57206(19) 0.29165(16) 0.0345(9) Uani 1 1 d .
N3 N 0.5567(4) 0.6392(2) 0.36537(17) 0.0435(11) Uani 1 1 d .
N4 N 0.9527(4) 0.2681(2) 0.14218(17) 0.0408(10) Uani 1 1 d .
N5 N 0.8810(3) 0.33019(18) 0.21861(16) 0.0330(9) Uani 1 1 d .
N6 N 1.0197(4) 0.4230(2) 0.23150(17) 0.0387(10) Uani 1 1 d .
C1 C 0.5077(5) 0.6736(3) 0.4005(2) 0.0530(15) Uani 1 1 d .
H1 H 0.4492 0.6571 0.4177 0.064 Uiso 1 1 calc R
C2 C 0.5424(6) 0.7330(3) 0.4115(3) 0.0613(17) Uani 1 1 d .
H2 H 0.5055 0.7564 0.4350 0.074 Uiso 1 1 calc R
C3 C 0.6313(6) 0.7572(3) 0.3879(2) 0.0550(15) Uani 1 1 d .
H3 H 0.6577 0.7964 0.3963 0.066 Uiso 1 1 calc R
C4 C 0.6806(5) 0.7230(3) 0.3518(2) 0.0437(13) Uani 1 1 d .
H4 H 0.7400 0.7390 0.3348 0.052 Uiso 1 1 calc R
C5 C 0.6413(4) 0.6639(2) 0.3406(2) 0.0384(11) Uani 1 1 d .
C6 C 0.6822(4) 0.6250(2) 0.29906(19) 0.0340(11) Uani 1 1 d .
C7 C 0.7651(4) 0.6404(2) 0.2666(2) 0.0376(11) Uani 1 1 d .
H7 H 0.8066 0.6766 0.2724 0.045 Uiso 1 1 calc R
C8 C 0.7853(4) 0.6013(2) 0.2255(2) 0.0373(11) Uani 1 1 d .
C9 C 0.8715(5) 0.6191(2) 0.1892(2) 0.0435(13) Uani 1 1 d .
C10 C 0.9821(5) 0.6348(3) 0.2128(3) 0.0623(17) Uani 1 1 d .
H10 H 1.0011 0.6355 0.2503 0.075 Uiso 1 1 calc R
C11 C 1.0677(7) 0.6499(4) 0.1798(4) 0.090(3) Uani 1 1 d .
H11 H 1.1433 0.6596 0.1960 0.108 Uiso 1 1 calc R
C12 C 1.0404(8) 0.6503(4) 0.1257(4) 0.091(3) Uani 1 1 d .
H12 H 1.0976 0.6602 0.1047 0.109 Uiso 1 1 calc R
C13 C 0.9286(8) 0.6363(3) 0.1006(3) 0.074(2) Uani 1 1 d .
C14 C 0.8992(12) 0.6372(5) 0.0436(4) 0.119(4) Uani 1 1 d .
H14 H 0.9567 0.6459 0.0224 0.143 Uiso 1 1 calc R
C15 C 0.7863(13) 0.6254(6) 0.0188(4) 0.134(5) Uani 1 1 d .
H15 H 0.7680 0.6271 -0.0188 0.161 Uiso 1 1 calc R
C16 C 0.7002(9) 0.6111(5) 0.0498(3) 0.109(3) Uani 1 1 d .
H16 H 0.6243 0.6033 0.0329 0.131 Uiso 1 1 calc R
C17 C 0.7262(7) 0.6083(3) 0.1049(3) 0.0701(19) Uani 1 1 d .
H17 H 0.6673 0.5982 0.1249 0.084 Uiso 1 1 calc R
C18 C 0.8397(6) 0.6202(3) 0.1327(2) 0.0526(15) Uani 1 1 d .
C19 C 0.7239(4) 0.5466(2) 0.2186(2) 0.0374(11) Uani 1 1 d .
H19 H 0.7371 0.5196 0.1915 0.045 Uiso 1 1 calc R
C20 C 0.6436(4) 0.5331(2) 0.2523(2) 0.0347(11) Uani 1 1 d .
C21 C 0.5637(4) 0.4802(2) 0.2479(2) 0.0383(11) Uani 1 1 d .
C22 C 0.5622(5) 0.4357(3) 0.2093(2) 0.0529(15) Uani 1 1 d .
H22 H 0.6184 0.4352 0.1863 0.063 Uiso 1 1 calc R
C23 C 0.4769(6) 0.3920(3) 0.2051(3) 0.0634(18) Uani 1 1 d .
H23 H 0.4739 0.3624 0.1784 0.076 Uiso 1 1 calc R
C24 C 0.3967(6) 0.3917(3) 0.2394(3) 0.0625(17) Uani 1 1 d .
H24 H 0.3381 0.3625 0.2364 0.075 Uiso 1 1 calc R
C25 C 0.4043(5) 0.4355(3) 0.2788(3) 0.0510(15) Uani 1 1 d .
H25 H 0.3512 0.4349 0.3033 0.061 Uiso 1 1 calc R
C26 C 1.1006(5) 0.4670(3) 0.2379(3) 0.0502(14) Uani 1 1 d .
H26 H 1.1557 0.4684 0.2144 0.060 Uiso 1 1 calc R
C27 C 1.1050(6) 0.5101(3) 0.2780(3) 0.0593(17) Uani 1 1 d .
H27 H 1.1632 0.5397 0.2821 0.071 Uiso 1 1 calc R
C28 C 1.0223(6) 0.5088(3) 0.3119(3) 0.0627(18) Uani 1 1 d .
H28 H 1.0231 0.5380 0.3389 0.075 Uiso 1 1 calc R
C29 C 0.9383(5) 0.4642(3) 0.3059(2) 0.0475(13) Uani 1 1 d .
H29 H 0.8812 0.4632 0.3285 0.057 Uiso 1 1 calc R
C30 C 0.9395(4) 0.4209(2) 0.2662(2) 0.0364(11) Uani 1 1 d .
C31 C 0.8607(4) 0.3675(2) 0.2590(2) 0.0348(11) Uani 1 1 d .
C32 C 0.7770(4) 0.3520(2) 0.29081(19) 0.0354(11) Uani 1 1 d .
H32 H 0.7614 0.3778 0.3183 0.043 Uiso 1 1 calc R
C33 C 0.7165(4) 0.2976(2) 0.2812(2) 0.0360(11) Uani 1 1 d .
C34 C 0.7397(4) 0.2604(2) 0.2388(2) 0.0380(11) Uani 1 1 d .
H34 H 0.6989 0.2243 0.2313 0.046 Uiso 1 1 calc R
C35 C 0.8237(4) 0.2777(2) 0.2080(2) 0.0368(11) Uani 1 1 d .
C36 C 0.8655(4) 0.2419(2) 0.1648(2) 0.0376(11) Uani 1 1 d .
C37 C 0.8237(5) 0.1848(3) 0.1491(2) 0.0447(13) Uani 1 1 d .
H37 H 0.7635 0.1674 0.1647 0.054 Uiso 1 1 calc R
C38 C 0.8722(5) 0.1540(3) 0.1102(2) 0.0526(15) Uani 1 1 d .
H38 H 0.8445 0.1158 0.0988 0.063 Uiso 1 1 calc R
C39 C 0.9636(5) 0.1808(3) 0.0880(2) 0.0525(15) Uani 1 1 d .
H39 H 0.9989 0.1604 0.0622 0.063 Uiso 1 1 calc R
C40 C 1.0000(5) 0.2371(3) 0.1050(2) 0.0430(13) Uani 1 1 d .
H40 H 1.0606 0.2550 0.0901 0.052 Uiso 1 1 calc R
C41 C 0.6268(4) 0.2780(2) 0.3146(2) 0.0404(12) Uani 1 1 d .
C42 C 0.5189(5) 0.2603(3) 0.2887(3) 0.0531(15) Uani 1 1 d .
H42 H 0.5047 0.2589 0.2510 0.064 Uiso 1 1 calc R
C43 C 0.4300(6) 0.2445(3) 0.3183(3) 0.0677(19) Uani 1 1 d .
H43 H 0.3573 0.2327 0.2999 0.081 Uiso 1 1 calc R
C44 C 0.4477(6) 0.2459(4) 0.3721(3) 0.074(2) Uani 1 1 d .
H44 H 0.3870 0.2358 0.3909 0.088 Uiso 1 1 calc R
C45 C 0.5579(6) 0.2626(3) 0.4012(3) 0.0635(18) Uani 1 1 d .
C46 C 0.5798(8) 0.2625(4) 0.4577(3) 0.093(3) Uani 1 1 d .
H46 H 0.5192 0.2535 0.4770 0.112 Uiso 1 1 calc R
C47 C 0.6866(8) 0.2752(5) 0.4849(3) 0.098(3) Uani 1 1 d .
H47 H 0.6989 0.2747 0.5226 0.118 Uiso 1 1 calc R
C48 C 0.7783(7) 0.2889(4) 0.4573(3) 0.082(2) Uani 1 1 d .
H48 H 0.8521 0.2968 0.4764 0.099 Uiso 1 1 calc R
C49 C 0.7609(5) 0.2908(3) 0.4020(2) 0.0565(16) Uani 1 1 d .
H49 H 0.8228 0.3006 0.3838 0.068 Uiso 1 1 calc R
C50 C 0.6506(5) 0.2781(3) 0.3723(2) 0.0437(13) Uani 1 1 d .
C51 C 0.6441(8) 0.5384(4) 0.4604(3) 0.093(3) Uani 1 1 d .
H51A H 0.6889 0.5749 0.4591 0.139 Uiso 1 1 calc R
H51B H 0.6847 0.5114 0.4871 0.139 Uiso 1 1 calc R
H51C H 0.5690 0.5482 0.4700 0.139 Uiso 1 1 calc R
C52 C 0.5642(8) 0.4323(3) 0.4136(4) 0.090(3) Uani 1 1 d .
H52A H 0.4916 0.4396 0.4266 0.135 Uiso 1 1 calc R
H52B H 0.6178 0.4126 0.4413 0.135 Uiso 1 1 calc R
H52C H 0.5505 0.4067 0.3821 0.135 Uiso 1 1 calc R
C53 C 0.9419(7) 0.4753(4) 0.1007(4) 0.095(3) Uani 1 1 d .
H53A H 0.9627 0.4992 0.1328 0.143 Uiso 1 1 calc R
H53B H 0.8845 0.4966 0.0758 0.143 Uiso 1 1 calc R
H53C H 1.0102 0.4681 0.0840 0.143 Uiso 1 1 calc R
C54 C 0.8578(8) 0.3711(5) 0.0530(3) 0.103(3) Uani 1 1 d .
H54A H 0.9313 0.3626 0.0411 0.154 Uiso 1 1 calc R
H54B H 0.8133 0.3984 0.0278 0.154 Uiso 1 1 calc R
H54C H 0.8151 0.3340 0.0547 0.154 Uiso 1 1 calc R
C55 C 0.379(2) 0.6215(9) 0.1188(9) 0.330(14) Uani 1 1 d DU
H55A H 0.4566 0.6383 0.1252 0.495 Uiso 1 1 calc R
H55B H 0.3533 0.6133 0.1529 0.495 Uiso 1 1 calc R
H55C H 0.3269 0.6500 0.0986 0.495 Uiso 1 1 calc R
C56 C 0.2677(18) 0.5200(10) 0.1015(9) 0.338(13) Uani 1 1 d DU
H56A H 0.2899 0.5044 0.1375 0.507 Uiso 1 1 calc R
H56B H 0.2409 0.4872 0.0774 0.507 Uiso 1 1 calc R
H56C H 0.2059 0.5492 0.1014 0.507 Uiso 1 1 calc R
C57 C 1.2477(17) 0.3788(9) 0.4007(8) 0.290(11) Uani 1 1 d DU
H57A H 1.1838 0.4013 0.3812 0.436 Uiso 1 1 calc R
H57B H 1.2904 0.3591 0.3755 0.436 Uiso 1 1 calc R
H57C H 1.2988 0.4059 0.4233 0.436 Uiso 1 1 calc R
C58 C 1.0827(16) 0.2947(9) 0.3932(8) 0.289(11) Uani 1 1 d DU
H58A H 1.0252 0.2734 0.4099 0.434 Uiso 1 1 calc R
H58B H 1.1165 0.2675 0.3697 0.434 Uiso 1 1 calc R
H58C H 1.0463 0.3281 0.3723 0.434 Uiso 1 1 calc R
O6 O 1.0335(16) 0.5123(11) 0.4583(7) 0.172(8) Uani 0.50 1 d P
C60 C 0.991(3) 0.4675(14) 0.4944(14) 0.170(15) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Ru1 Cl1 91.14(6) . .
S1 Ru1 Cl1 88.88(6) . .
S1 Ru1 Cl2 177.92(6) . .
N1 Ru1 Cl1 102.66(12) . .
N1 Ru1 Cl2 87.03(13) . .
N1 Ru1 S1 90.94(13) . .
N2 Ru1 Cl1 177.32(13) . .
N2 Ru1 Cl2 87.40(12) . .
N2 Ru1 S1 92.67(13) . .
N2 Ru1 N1 79.51(17) . .
N2 Ru1 N3 79.49(17) . .
N3 Ru1 Cl1 98.21(12) . .
N3 Ru1 Cl2 87.00(14) . .
N3 Ru1 S1 95.06(14) . .
N3 Ru1 N1 158.39(17) . .
Cl3 Ru2 Cl4 91.51(5) . .
S2 Ru2 Cl3 178.37(5) . .
S2 Ru2 Cl4 89.37(6) . .
N4 Ru2 Cl3 86.91(13) . .
N4 Ru2 Cl4 98.37(12) . .
N4 Ru2 S2 94.33(13) . .
N5 Ru2 Cl3 86.95(12) . .
N5 Ru2 Cl4 177.57(13) . .
N5 Ru2 S2 92.22(12) . .
N5 Ru2 N4 79.68(17) . .
N5 Ru2 N6 80.12(16) . .
N6 Ru2 Cl3 87.72(12) . .
N6 Ru2 Cl4 101.71(12) . .
N6 Ru2 S2 90.75(12) . .
N6 Ru2 N4 159.34(16) . .
O1 S1 Ru1 117.2(2) . .
O1 S1 C51 108.6(4) . .
O1 S1 C52 105.8(4) . .
C51 S1 Ru1 112.0(3) . .
C51 S1 C52 99.5(4) . .
C52 S1 Ru1 112.1(3) . .
O2 S2 Ru2 117.16(19) . .
O2 S2 C53 104.9(4) . .
O2 S2 C54 107.4(4) . .
C53 S2 Ru2 113.5(3) . .
C54 S2 Ru2 112.8(3) . .
C54 S2 C53 99.3(5) . .
O5 S3 C57 112.2(14) . .
O5 S3 C58 107.3(14) . .
C58 S3 C57 96.3(10) . .
O4 S4 C55 107.3(13) . .
O4 S4 C56 115.1(14) . .
C56 S4 C55 98.2(10) . .
C21 N1 Ru1 113.3(3) . .
C21 N1 C25 118.8(5) . .
C25 N1 Ru1 127.7(4) . .
C6 N2 Ru1 118.7(3) . .
C6 N2 C20 122.2(4) . .
C20 N2 Ru1 118.8(3) . .
C1 N3 Ru1 127.7(4) . .
C1 N3 C5 118.5(5) . .
C5 N3 Ru1 113.2(3) . .
C36 N4 Ru2 112.8(3) . .
C40 N4 Ru2 128.2(4) . .
C40 N4 C36 118.7(5) . .
C31 N5 Ru2 118.5(3) . .
C35 N5 Ru2 118.9(3) . .
C35 N5 C31 122.5(4) . .
C26 N6 Ru2 128.0(4) . .
C26 N6 C30 118.6(5) . .
C30 N6 Ru2 113.3(3) . .
N3 C1 C2 121.6(5) . .
C3 C2 C1 119.7(6) . .
C4 C3 C2 119.1(6) . .
C3 C4 C5 119.5(5) . .
N3 C5 C4 121.5(5) . .
N3 C5 C6 114.9(5) . .
C4 C5 C6 123.6(5) . .
N2 C6 C5 113.7(4) . .
N2 C6 C7 119.9(5) . .
C7 C6 C5 126.2(5) . .
C8 C7 C6 119.2(5) . .
C7 C8 C9 119.1(5) . .
C7 C8 C19 119.2(4) . .
C19 C8 C9 121.6(5) . .
C10 C9 C8 118.1(5) . .
C10 C9 C18 120.9(5) . .
C18 C9 C8 121.1(5) . .
C9 C10 C11 119.9(7) . .
C12 C11 C10 120.5(8) . .
C11 C12 C13 121.1(7) . .
C12 C13 C14 121.3(8) . .
C12 C13 C18 120.0(7) . .
C14 C13 C18 118.7(9) . .
C15 C14 C13 121.1(9) . .
C14 C15 C16 120.1(10) . .
C17 C16 C15 120.4(10) . .
C16 C17 C18 122.1(8) . .
C9 C18 C13 117.6(6) . .
C9 C18 C17 124.8(5) . .
C17 C18 C13 117.6(6) . .
C20 C19 C8 119.2(5) . .
N2 C20 C19 120.1(5) . .
N2 C20 C21 113.2(4) . .
C19 C20 C21 126.6(5) . .
N1 C21 C20 115.2(5) . .
N1 C21 C22 121.0(5) . .
C22 C21 C20 123.7(5) . .
C23 C22 C21 119.1(6) . .
C24 C23 C22 120.6(6) . .
C23 C24 C25 118.3(6) . .
N1 C25 C24 122.0(5) . .
N6 C26 C27 122.3(5) . .
C28 C27 C26 118.9(6) . .
C27 C28 C29 119.7(6) . .
C28 C29 C30 119.3(5) . .
N6 C30 C29 121.1(5) . .
N6 C30 C31 114.6(4) . .
C29 C30 C31 124.2(5) . .
N5 C31 C30 113.6(4) . .
N5 C31 C32 119.6(5) . .
C32 C31 C30 126.7(5) . .
C31 C32 C33 119.4(5) . .
C32 C33 C34 119.1(5) . .
C32 C33 C41 121.9(5) . .
C34 C33 C41 119.0(5) . .
C35 C34 C33 119.6(5) . .
N5 C35 C34 119.8(5) . .
N5 C35 C36 113.6(4) . .
C34 C35 C36 126.5(5) . .
N4 C36 C35 115.0(5) . .
N4 C36 C37 121.3(5) . .
C37 C36 C35 123.7(5) . .
C38 C37 C36 119.2(5) . .
C37 C38 C39 119.2(6) . .
C40 C39 C38 118.7(5) . .
N4 C40 C39 123.0(5) . .
C42 C41 C33 118.7(5) . .
C42 C41 C50 119.9(5) . .
C50 C41 C33 121.4(5) . .
C41 C42 C43 120.8(6) . .
C44 C43 C42 121.0(6) . .
C43 C44 C45 120.9(6) . .
C44 C45 C50 119.5(6) . .
C46 C45 C44 121.9(7) . .
C46 C45 C50 118.5(7) . .
C47 C46 C45 121.4(7) . .
C46 C47 C48 120.5(7) . .
C49 C48 C47 120.3(7) . .
C48 C49 C50 120.7(6) . .
C45 C50 C41 117.8(5) . .
C49 C50 C41 123.7(5) . .
C49 C50 C45 118.4(5) . .
C60 O6 C60 63(3) 3_766 .
O6 C60 O6 117(3) 3_766 .
O6 C60 C60 63(3) 3_766 3_766
C60 C60 O6 53.7(18) 3_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl1 2.4440(14) .
Ru1 Cl2 2.4206(15) .
Ru1 S1 2.2190(16) .
Ru1 N1 2.081(5) .
Ru1 N2 1.954(4) .
Ru1 N3 2.079(4) .
Ru2 Cl3 2.4175(14) .
Ru2 Cl4 2.4296(14) .
Ru2 S2 2.2184(15) .
Ru2 N4 2.081(4) .
Ru2 N5 1.949(4) .
Ru2 N6 2.070(4) .
S1 O1 1.461(5) .
S1 C51 1.769(8) .
S1 C52 1.785(8) .
S2 O2 1.467(4) .
S2 C53 1.768(8) .
S2 C54 1.768(8) .
S3 O5 1.466(17) .
S3 C57 1.819(15) .
S3 C58 1.731(14) .
S4 O4 1.435(16) .
S4 C55 1.785(15) .
S4 C56 1.631(14) .
N1 C21 1.344(6) .
N1 C25 1.354(7) .
N2 C6 1.335(6) .
N2 C20 1.343(6) .
N3 C1 1.348(7) .
N3 C5 1.349(6) .
N4 C36 1.359(6) .
N4 C40 1.334(6) .
N5 C31 1.349(6) .
N5 C35 1.338(6) .
N6 C26 1.339(7) .
N6 C30 1.363(6) .
C1 C2 1.382(9) .
C2 C3 1.370(8) .
C3 C4 1.363(8) .
C4 C5 1.393(7) .
C5 C6 1.477(7) .
C6 C7 1.389(7) .
C7 C8 1.387(7) .
C8 C9 1.498(7) .
C8 C19 1.395(7) .
C9 C10 1.368(8) .
C9 C18 1.403(8) .
C10 C11 1.420(9) .
C11 C12 1.340(12) .
C12 C13 1.383(12) .
C13 C14 1.412(13) .
C13 C18 1.440(8) .
C14 C15 1.383(15) .
C15 C16 1.387(14) .
C16 C17 1.366(10) .
C17 C18 1.413(9) .
C19 C20 1.378(7) .
C20 C21 1.481(7) .
C21 C22 1.373(8) .
C22 C23 1.370(8) .
C23 C24 1.355(9) .
C24 C25 1.371(9) .
C26 C27 1.375(8) .
C27 C28 1.371(9) .
C28 C29 1.376(8) .
C29 C30 1.376(7) .
C30 C31 1.482(7) .
C31 C32 1.385(7) .
C32 C33 1.391(7) .
C33 C34 1.396(7) .
C33 C41 1.489(7) .
C34 C35 1.382(7) .
C35 C36 1.475(7) .
C36 C37 1.383(7) .
C37 C38 1.371(8) .
C38 C39 1.397(8) .
C39 C40 1.358(8) .
C41 C42 1.372(7) .
C41 C50 1.426(7) .
C42 C43 1.398(8) .
C43 C44 1.328(9) .
C44 C45 1.416(9) .
C45 C46 1.396(10) .
C45 C50 1.421(8) .
C46 C47 1.345(11) .
C47 C48 1.385(11) .
C48 C49 1.364(9) .
C49 C50 1.402(8) .
O6 C60 1.33(4) 3_766
O6 C60 1.47(3) .
C60 O6 1.33(4) 3_766
C60 C60 1.47(7) 3_766
